(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C25H30N2O6 — CID 2756114

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyJOOIZTMAHNLNHE-NRFANRHFSA-N
MW454.52 g/mol
LogP4.28
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 2756114) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID2756114
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyJOOIZTMAHNLNHE-NRFANRHFSA-N
XLogP4.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 2756114) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is JOOIZTMAHNLNHE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 454.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 2756114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).